disodium 3-[2-(2,4-dimethyl-6-sulfonatophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonate

• ChemBase编号: 111031
• 分子式: C18H14N2Na2O7S2
• 平均质量: 480.4225
• 单一同位素质量: 480.00378136
• SMILES: [Na+].[Na+].Cc1cc(C)c(/N=N/c2cc(c3ccccc3c2O)S(=O)(=O)[O-])c(c1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1cc(C)c(c(c1)S(=O)(=O)[O-])/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)17(16(8-10)29(25,26)27)20-19-14-9-15(28(22,23)24)12-5-3-4-6-13(12)18(14)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
• InChIKey: RYXRZCFGAQURCC-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 3-[2-(2,4-dimethyl-6-sulfonatophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonate
• IUPAC传统名: dipotassium 3-[2-(2,4-dimethyl-6-sulfonatophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonate
• 别名: PONCEAU SX

登记号

• CAS号: 4548-53-2
• PubChem SID: 162097002
• PubChem CID: 25022074

理论计算性质

• Acid pKa: -2.4275918
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -0.29908818
• LogD (pH = 7.4): -0.2991734
• Log P: 0.34081966
• 摩尔折射率: 107.8921 cm^3
• 极化性: 42.261944 Å^3
• 极化表面积: 159.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05217492

MP Biomedicals Rare Chemical collection